3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid

C7H10N4O2 — CID 83875979

IUPAC3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)c1nc(N2CCCC2)n[nH]1
InChIInChI=1S/C7H10N4O2/c12-6(13)5-8-7(10-9-5)11-3-1-2-4-11/h1-4H2,(H,12,13)(H,8,9,10)
InChIKeyLBYMUOXBGCQJHV-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.10
Rot. Bonds2

About 3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid

3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 83875979) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID83875979
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)c1nc(N2CCCC2)n[nH]1
InChIInChI=1S/C7H10N4O2/c12-6(13)5-8-7(10-9-5)11-3-1-2-4-11/h1-4H2,(H,12,13)(H,8,9,10)
InChIKeyLBYMUOXBGCQJHV-UHFFFAOYSA-N
XLogP0.10
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid (CID 83875979) is 3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid is O=C(O)c1nc(N2CCCC2)n[nH]1.
What is the InChIKey of 3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is LBYMUOXBGCQJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c12-6(13)5-8-7(10-9-5)11-3-1-2-4-11/h1-4H2,(H,12,13)(H,8,9,10).
What are the key properties of 3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid?
3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 182.18 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 83875979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).